GitHub - gmseabra/MTase: Calculations on the generation of new Dengue MTase inhibitors using ReLeaSE

gmseabra / MTase Public

Calculations on the generation of new Dengue MTase inhibitors using ReLeaSE

Notifications

Name		Name	Last commit message	Last commit date
Latest commit History 1 Commit
MTase		MTase
NCGC_Curve-fit		NCGC_Curve-fit
data		data
.gitignore		.gitignore
1.Data Exploration and Preparation.ipynb		1.Data Exploration and Preparation.ipynb
2. Testing different classifiers.ipynb		2. Testing different classifiers.ipynb
3. Hyperparameter Optimization.ipynb		3. Hyperparameter Optimization.ipynb
4. Classification With Averaged RF.ipynb		4. Classification With Averaged RF.ipynb
4. Fitting the AverageRF Classifier.ipynb		4. Fitting the AverageRF Classifier.ipynb
8K Fingerprints.ipynb		8K Fingerprints.ipynb
Inhibitors_for_DENV_MTase_w_ReLeaSE.ipynb		Inhibitors_for_DENV_MTase_w_ReLeaSE.ipynb
Mordred Descriptors.ipynb		Mordred Descriptors.ipynb
Regressor Hyperparameter Optimization.ipynb		Regressor Hyperparameter Optimization.ipynb
Reward Function Tests.ipynb		Reward Function Tests.ipynb
TESTING - Regressor - Docking.ipynb		TESTING - Regressor - Docking.ipynb
TESTING - Regressor.ipynb		TESTING - Regressor.ipynb
Testing Different Fingerprints.ipynb		Testing Different Fingerprints.ipynb
Tests.ipynb		Tests.ipynb
model_selection.ipynb		model_selection.ipynb